octylboronic acid

• ChemBase ID: 64748
• Molecular Formular: C8H19BO2
• Molecular Mass: 158.04626
• Monoisotopic Mass: 158.14781025
• SMILES: B(O)(O)CCCCCCCC
• Canonical SMILES: CCCCCCCCB(O)O
• InChI: InChI=1S/C8H19BO2/c1-2-3-4-5-6-7-8-9(10)11/h10-11H,2-8H2,1H3
• InChIKey: GKFRVXOKPXCXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octylboronic acid
• IUPAC Traditional name: octylboronic acid
• Synonyms: Octylboronic acid; Caprylboronic acid; n-Octaneboronic acid; 1-Octylboronic acid; 正辛基硼酸

Database IDs

• CAS Number: 28741-08-4
• EC Number: 000-000-0
• MDL Number: MFCD01074560
• Beilstein Number: 1739759
• PubChem SID: 162030487
• PubChem CID: 5195177

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.755905
• LogD (pH = 7.4): 2.7408698
• Log P: 2.7561
• Molar Refractivity: 43.1155 cm^3
• Polarizability: 18.689863 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 8.84498

PROPERTIES

Physical Property

• Melting Point: 81-85°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 97+%